USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= -0.0262 K(o=-0.026,f=-1.1) USER MOD Single : A 11 SER OG : rot -52:sc= 1.24 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 143:sc= 1.11 (180deg=-0.111) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 12.220 22.751 20.508 1.00 0.00 N ATOM 34 CA CYS A 3 12.144 23.196 19.107 1.00 0.00 C ATOM 35 C CYS A 3 12.177 22.050 18.070 1.00 0.00 C ATOM 36 O CYS A 3 11.994 20.892 18.444 1.00 0.00 O ATOM 37 CB CYS A 3 13.182 24.311 18.911 1.00 0.00 C ATOM 38 SG CYS A 3 12.959 25.666 20.101 1.00 0.00 S ATOM 0 HA CYS A 3 11.158 23.614 18.905 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.184 23.896 19.018 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.106 24.703 17.897 1.00 0.00 H new ATOM 43 N ASN A 4 12.413 22.335 16.779 1.00 0.00 N ATOM 44 CA ASN A 4 12.711 21.301 15.768 1.00 0.00 C ATOM 45 C ASN A 4 14.142 20.753 15.956 1.00 0.00 C ATOM 46 O ASN A 4 15.021 20.862 15.099 1.00 0.00 O ATOM 47 CB ASN A 4 12.446 21.831 14.347 1.00 0.00 C ATOM 48 CG ASN A 4 12.597 20.754 13.275 1.00 0.00 C ATOM 49 OD1 ASN A 4 12.563 19.557 13.531 1.00 0.00 O ATOM 50 ND2 ASN A 4 12.764 21.156 12.038 1.00 0.00 N ATOM 0 H ASN A 4 12.403 23.284 16.405 1.00 0.00 H new ATOM 0 HA ASN A 4 12.035 20.458 15.910 1.00 0.00 H new ATOM 0 HB2 ASN A 4 11.439 22.244 14.301 1.00 0.00 H new ATOM 0 HB3 ASN A 4 13.136 22.648 14.134 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.866 20.472 11.289 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.792 22.153 11.825 1.00 0.00 H new ATOM 57 N LEU A 5 14.396 20.200 17.137 1.00 0.00 N ATOM 58 CA LEU A 5 15.704 19.746 17.591 1.00 0.00 C ATOM 59 C LEU A 5 16.173 18.512 16.802 1.00 0.00 C ATOM 60 O LEU A 5 17.376 18.374 16.566 1.00 0.00 O ATOM 61 CB LEU A 5 15.628 19.525 19.108 1.00 0.00 C ATOM 62 CG LEU A 5 15.166 20.769 19.903 1.00 0.00 C ATOM 63 CD1 LEU A 5 15.079 20.391 21.381 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.131 21.947 19.768 1.00 0.00 C ATOM 0 H LEU A 5 13.665 20.050 17.832 1.00 0.00 H new ATOM 0 HA LEU A 5 16.467 20.500 17.397 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.943 18.702 19.311 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.610 19.219 19.470 1.00 0.00 H new ATOM 0 HG LEU A 5 14.202 21.079 19.500 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.754 21.256 21.959 1.00 0.00 H new ATOM 0 HD12 LEU A 5 14.362 19.580 21.508 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.059 20.067 21.732 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.757 22.792 20.346 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.113 21.658 20.142 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.212 22.233 18.719 1.00 0.00 H new ATOM 76 N ARG A 6 15.218 17.732 16.263 1.00 0.00 N ATOM 77 CA ARG A 6 15.382 16.747 15.169 1.00 0.00 C ATOM 78 C ARG A 6 16.312 17.245 14.059 1.00 0.00 C ATOM 79 O ARG A 6 17.096 16.460 13.520 1.00 0.00 O ATOM 80 CB ARG A 6 13.999 16.483 14.527 1.00 0.00 C ATOM 81 CG ARG A 6 13.918 15.199 13.676 1.00 0.00 C ATOM 82 CD ARG A 6 13.361 13.961 14.395 1.00 0.00 C ATOM 83 NE ARG A 6 14.147 13.563 15.580 1.00 0.00 N ATOM 84 CZ ARG A 6 13.873 13.831 16.844 1.00 0.00 C ATOM 85 NH1 ARG A 6 12.871 14.574 17.221 1.00 0.00 N ATOM 86 NH2 ARG A 6 14.633 13.345 17.774 1.00 0.00 N ATOM 0 H ARG A 6 14.255 17.772 16.596 1.00 0.00 H new ATOM 0 HA ARG A 6 15.817 15.849 15.608 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.251 16.426 15.318 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.736 17.335 13.900 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.296 15.401 12.804 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.917 14.965 13.308 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.334 14.160 14.701 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.329 13.127 13.694 1.00 0.00 H new ATOM 0 HE ARG A 6 14.994 13.022 15.403 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.249 14.983 16.524 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.709 14.746 18.213 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.433 12.762 17.526 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.432 13.545 18.754 1.00 0.00 H new ATOM 100 N ARG A 7 16.196 18.531 13.701 1.00 0.00 N ATOM 101 CA ARG A 7 17.012 19.225 12.696 1.00 0.00 C ATOM 102 C ARG A 7 18.204 19.933 13.331 1.00 0.00 C ATOM 103 O ARG A 7 19.331 19.734 12.884 1.00 0.00 O ATOM 104 CB ARG A 7 16.110 20.199 11.924 1.00 0.00 C ATOM 105 CG ARG A 7 16.832 20.880 10.753 1.00 0.00 C ATOM 106 CD ARG A 7 15.929 21.938 10.104 1.00 0.00 C ATOM 107 NE ARG A 7 15.732 23.130 10.957 1.00 0.00 N ATOM 108 CZ ARG A 7 16.633 24.003 11.374 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.870 24.031 10.963 1.00 0.00 N ATOM 110 NH2 ARG A 7 16.327 24.902 12.255 1.00 0.00 N ATOM 0 H ARG A 7 15.499 19.144 14.124 1.00 0.00 H new ATOM 0 HA ARG A 7 17.432 18.498 12.001 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.242 19.660 11.545 1.00 0.00 H new ATOM 0 HB3 ARG A 7 15.738 20.962 12.608 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.751 21.346 11.107 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.118 20.134 10.012 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.364 22.246 9.153 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.959 21.493 9.881 1.00 0.00 H new ATOM 0 HE ARG A 7 14.775 23.301 11.264 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.195 23.350 10.277 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.513 24.734 11.328 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.381 24.942 12.635 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.032 25.570 12.568 1.00 0.00 H new ATOM 124 N CYS A 8 17.980 20.743 14.369 1.00 0.00 N ATOM 125 CA CYS A 8 19.002 21.617 14.923 1.00 0.00 C ATOM 126 C CYS A 8 20.237 20.852 15.434 1.00 0.00 C ATOM 127 O CYS A 8 21.360 21.262 15.143 1.00 0.00 O ATOM 128 CB CYS A 8 18.356 22.472 16.015 1.00 0.00 C ATOM 129 SG CYS A 8 16.938 23.477 15.483 1.00 0.00 S ATOM 0 H CYS A 8 17.081 20.807 14.846 1.00 0.00 H new ATOM 0 HA CYS A 8 19.387 22.259 14.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.032 21.815 16.822 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.115 23.136 16.429 1.00 0.00 H new ATOM 134 N GLU A 9 20.065 19.708 16.106 1.00 0.00 N ATOM 135 CA GLU A 9 21.201 18.885 16.560 1.00 0.00 C ATOM 136 C GLU A 9 22.021 18.283 15.405 1.00 0.00 C ATOM 137 O GLU A 9 23.255 18.264 15.469 1.00 0.00 O ATOM 138 CB GLU A 9 20.700 17.761 17.479 1.00 0.00 C ATOM 139 CG GLU A 9 20.128 18.281 18.807 1.00 0.00 C ATOM 140 CD GLU A 9 19.703 17.177 19.793 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.628 15.975 19.438 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.407 17.515 20.963 1.00 0.00 O ATOM 0 H GLU A 9 19.151 19.327 16.350 1.00 0.00 H new ATOM 0 HA GLU A 9 21.868 19.553 17.104 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.932 17.189 16.958 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.522 17.076 17.687 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.875 18.912 19.288 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.266 18.913 18.594 1.00 0.00 H new ATOM 149 N LEU A 10 21.367 17.832 14.328 1.00 0.00 N ATOM 150 CA LEU A 10 22.039 17.237 13.165 1.00 0.00 C ATOM 151 C LEU A 10 22.708 18.292 12.268 1.00 0.00 C ATOM 152 O LEU A 10 23.755 18.022 11.675 1.00 0.00 O ATOM 153 CB LEU A 10 21.049 16.351 12.383 1.00 0.00 C ATOM 154 CG LEU A 10 20.478 15.160 13.181 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.605 14.298 12.272 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.566 14.262 13.772 1.00 0.00 C ATOM 0 H LEU A 10 20.352 17.869 14.238 1.00 0.00 H new ATOM 0 HA LEU A 10 22.850 16.607 13.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.221 16.971 12.040 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.550 15.968 11.494 1.00 0.00 H new ATOM 0 HG LEU A 10 19.902 15.589 14.001 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.205 13.459 12.841 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.782 14.898 11.882 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.204 13.921 11.443 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.103 13.443 14.322 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.181 13.858 12.968 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.191 14.845 14.448 1.00 0.00 H new ATOM 168 N SER A 11 22.188 19.525 12.269 1.00 0.00 N ATOM 169 CA SER A 11 22.767 20.670 11.539 1.00 0.00 C ATOM 170 C SER A 11 24.179 21.061 12.003 1.00 0.00 C ATOM 171 O SER A 11 24.900 21.758 11.287 1.00 0.00 O ATOM 172 CB SER A 11 21.823 21.876 11.625 1.00 0.00 C ATOM 173 OG SER A 11 21.914 22.592 12.850 1.00 0.00 O ATOM 0 H SER A 11 21.340 19.764 12.783 1.00 0.00 H new ATOM 0 HA SER A 11 22.875 20.348 10.503 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.041 22.555 10.801 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.797 21.532 11.492 1.00 0.00 H new ATOM 0 HG SER A 11 21.814 21.970 13.601 1.00 0.00 H new ATOM 179 N CYS A 12 24.572 20.580 13.187 1.00 0.00 N ATOM 180 CA CYS A 12 25.860 20.820 13.846 1.00 0.00 C ATOM 181 C CYS A 12 26.704 19.537 14.073 1.00 0.00 C ATOM 182 O CYS A 12 27.734 19.565 14.755 1.00 0.00 O ATOM 183 CB CYS A 12 25.578 21.622 15.122 1.00 0.00 C ATOM 184 SG CYS A 12 24.956 23.290 14.746 1.00 0.00 S ATOM 0 H CYS A 12 23.965 19.978 13.743 1.00 0.00 H new ATOM 0 HA CYS A 12 26.505 21.401 13.187 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.848 21.090 15.732 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.491 21.699 15.713 1.00 0.00 H new ATOM 189 N ARG A 13 26.291 18.399 13.485 1.00 0.00 N ATOM 190 CA ARG A 13 26.961 17.079 13.570 1.00 0.00 C ATOM 191 C ARG A 13 28.323 17.027 12.847 1.00 0.00 C ATOM 192 O ARG A 13 29.176 16.231 13.245 1.00 0.00 O ATOM 193 CB ARG A 13 25.949 16.022 13.065 1.00 0.00 C ATOM 194 CG ARG A 13 26.360 14.537 13.025 1.00 0.00 C ATOM 195 CD ARG A 13 26.601 13.869 14.387 1.00 0.00 C ATOM 196 NE ARG A 13 25.376 13.793 15.213 1.00 0.00 N ATOM 197 CZ ARG A 13 24.466 12.830 15.247 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.469 11.796 14.461 1.00 0.00 N ATOM 199 NH2 ARG A 13 23.488 12.865 16.099 1.00 0.00 N ATOM 0 H ARG A 13 25.447 18.368 12.913 1.00 0.00 H new ATOM 0 HA ARG A 13 27.232 16.868 14.605 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.059 16.098 13.689 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.655 16.307 12.055 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.583 13.979 12.501 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.271 14.448 12.433 1.00 0.00 H new ATOM 0 HD2 ARG A 13 26.990 12.863 14.229 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.365 14.425 14.929 1.00 0.00 H new ATOM 0 HE ARG A 13 25.210 14.583 15.836 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.204 11.689 13.762 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.736 11.091 14.542 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.411 13.642 16.756 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.796 12.116 16.112 1.00 0.00 H new ATOM 213 N SER A 14 28.587 17.889 11.855 1.00 0.00 N ATOM 214 CA SER A 14 29.877 17.925 11.125 1.00 0.00 C ATOM 215 C SER A 14 31.046 18.413 11.986 1.00 0.00 C ATOM 216 O SER A 14 32.120 17.810 11.953 1.00 0.00 O ATOM 217 CB SER A 14 29.822 18.821 9.881 1.00 0.00 C ATOM 218 OG SER A 14 28.664 18.574 9.113 1.00 0.00 O ATOM 0 H SER A 14 27.916 18.585 11.530 1.00 0.00 H new ATOM 0 HA SER A 14 30.046 16.887 10.837 1.00 0.00 H new ATOM 0 HB2 SER A 14 29.841 19.868 10.185 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.708 18.650 9.270 1.00 0.00 H new ATOM 0 HG SER A 14 28.660 19.162 8.329 1.00 0.00 H new ATOM 224 N LEU A 15 30.854 19.470 12.780 1.00 0.00 N ATOM 225 CA LEU A 15 31.850 19.945 13.754 1.00 0.00 C ATOM 226 C LEU A 15 31.668 19.320 15.152 1.00 0.00 C ATOM 227 O LEU A 15 32.517 19.486 16.028 1.00 0.00 O ATOM 228 CB LEU A 15 31.827 21.483 13.809 1.00 0.00 C ATOM 229 CG LEU A 15 32.148 22.219 12.499 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.173 23.729 12.744 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.490 21.812 11.888 1.00 0.00 C ATOM 0 H LEU A 15 29.999 20.026 12.768 1.00 0.00 H new ATOM 0 HA LEU A 15 32.832 19.616 13.414 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.839 21.798 14.144 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.540 21.808 14.567 1.00 0.00 H new ATOM 0 HG LEU A 15 31.363 21.942 11.796 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.401 24.245 11.811 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.199 24.054 13.110 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.937 23.965 13.485 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.654 22.369 10.966 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.292 22.032 12.592 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.482 20.744 11.670 1.00 0.00 H new ATOM 243 N GLY A 16 30.567 18.596 15.378 1.00 0.00 N ATOM 244 CA GLY A 16 30.257 17.995 16.675 1.00 0.00 C ATOM 245 C GLY A 16 29.947 19.047 17.746 1.00 0.00 C ATOM 246 O GLY A 16 30.337 18.892 18.904 1.00 0.00 O ATOM 0 H GLY A 16 29.864 18.411 14.662 1.00 0.00 H new ATOM 0 HA2 GLY A 16 29.403 17.326 16.568 1.00 0.00 H new ATOM 0 HA3 GLY A 16 31.100 17.386 17.001 1.00 0.00 H new ATOM 250 N LEU A 17 29.280 20.138 17.360 1.00 0.00 N ATOM 251 CA LEU A 17 28.819 21.158 18.308 1.00 0.00 C ATOM 252 C LEU A 17 27.533 20.668 18.997 1.00 0.00 C ATOM 253 O LEU A 17 26.781 19.864 18.437 1.00 0.00 O ATOM 254 CB LEU A 17 28.588 22.523 17.630 1.00 0.00 C ATOM 255 CG LEU A 17 29.530 22.921 16.484 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.126 24.291 15.937 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.002 22.980 16.896 1.00 0.00 C ATOM 0 H LEU A 17 29.045 20.339 16.388 1.00 0.00 H new ATOM 0 HA LEU A 17 29.601 21.308 19.052 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.568 22.538 17.246 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.651 23.294 18.398 1.00 0.00 H new ATOM 0 HG LEU A 17 29.432 22.143 15.726 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.796 24.570 15.124 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.103 24.247 15.564 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.191 25.034 16.732 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.609 23.267 16.037 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.128 23.715 17.691 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.319 22.000 17.253 1.00 0.00 H new ATOM 269 N LEU A 18 27.251 21.176 20.191 1.00 0.00 N ATOM 270 CA LEU A 18 25.968 20.997 20.852 1.00 0.00 C ATOM 271 C LEU A 18 24.969 21.976 20.257 1.00 0.00 C ATOM 272 O LEU A 18 25.184 23.185 20.275 1.00 0.00 O ATOM 273 CB LEU A 18 26.127 21.201 22.362 1.00 0.00 C ATOM 274 CG LEU A 18 26.452 19.892 23.087 1.00 0.00 C ATOM 275 CD1 LEU A 18 27.646 19.119 22.528 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.757 20.225 24.548 1.00 0.00 C ATOM 0 H LEU A 18 27.916 21.730 20.732 1.00 0.00 H new ATOM 0 HA LEU A 18 25.598 19.984 20.695 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.920 21.925 22.548 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.208 21.623 22.770 1.00 0.00 H new ATOM 0 HG LEU A 18 25.581 19.250 22.955 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.794 18.209 23.109 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.455 18.858 21.487 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.541 19.738 22.589 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.992 19.308 25.089 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.609 20.904 24.596 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.888 20.701 25.002 1.00 0.00 H new ATOM 288 N GLY A 19 23.876 21.428 19.742 1.00 0.00 N ATOM 289 CA GLY A 19 22.748 22.187 19.204 1.00 0.00 C ATOM 290 C GLY A 19 21.643 22.324 20.245 1.00 0.00 C ATOM 291 O GLY A 19 21.151 21.307 20.742 1.00 0.00 O ATOM 0 H GLY A 19 23.743 20.418 19.684 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.085 23.176 18.892 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.358 21.688 18.317 1.00 0.00 H new ATOM 295 N LYS A 20 21.255 23.563 20.561 1.00 0.00 N ATOM 296 CA LYS A 20 20.193 23.925 21.514 1.00 0.00 C ATOM 297 C LYS A 20 19.243 24.974 20.932 1.00 0.00 C ATOM 298 O LYS A 20 19.566 25.656 19.961 1.00 0.00 O ATOM 299 CB LYS A 20 20.851 24.461 22.796 1.00 0.00 C ATOM 300 CG LYS A 20 21.412 23.342 23.681 1.00 0.00 C ATOM 301 CD LYS A 20 22.205 23.964 24.831 1.00 0.00 C ATOM 302 CE LYS A 20 22.556 22.893 25.871 1.00 0.00 C ATOM 303 NZ LYS A 20 23.298 23.437 27.035 1.00 0.00 N ATOM 0 H LYS A 20 21.692 24.383 20.141 1.00 0.00 H new ATOM 0 HA LYS A 20 19.598 23.038 21.732 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.656 25.146 22.528 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.119 25.036 23.363 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.600 22.729 24.072 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.053 22.684 23.094 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.117 24.422 24.448 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.621 24.757 25.298 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.639 22.420 26.221 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.155 22.116 25.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.507 22.668 27.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.188 23.865 26.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.719 24.159 27.509 1.00 0.00 H new ATOM 317 N CYS A 21 18.084 25.137 21.562 1.00 0.00 N ATOM 318 CA CYS A 21 17.138 26.210 21.275 1.00 0.00 C ATOM 319 C CYS A 21 16.831 27.005 22.551 1.00 0.00 C ATOM 320 O CYS A 21 16.400 26.424 23.550 1.00 0.00 O ATOM 321 CB CYS A 21 15.884 25.588 20.664 1.00 0.00 C ATOM 322 SG CYS A 21 14.669 26.747 19.989 1.00 0.00 S ATOM 0 H CYS A 21 17.769 24.512 22.304 1.00 0.00 H new ATOM 0 HA CYS A 21 17.561 26.918 20.562 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.190 24.910 19.868 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.394 24.983 21.427 1.00 0.00 H new ATOM 327 N ILE A 22 17.018 28.327 22.509 1.00 0.00 N ATOM 328 CA ILE A 22 16.964 29.214 23.695 1.00 0.00 C ATOM 329 C ILE A 22 15.556 29.732 24.053 1.00 0.00 C ATOM 330 O ILE A 22 15.362 30.423 25.053 1.00 0.00 O ATOM 331 CB ILE A 22 18.015 30.344 23.581 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.096 31.045 22.204 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.410 29.779 23.905 1.00 0.00 C ATOM 334 CD1 ILE A 22 16.773 31.637 21.714 1.00 0.00 C ATOM 0 H ILE A 22 17.215 28.827 21.642 1.00 0.00 H new ATOM 0 HA ILE A 22 17.227 28.591 24.550 1.00 0.00 H new ATOM 0 HB ILE A 22 17.687 31.101 24.293 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.838 31.842 22.259 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.454 30.327 21.466 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.152 30.574 23.825 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.414 29.379 24.919 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.653 28.984 23.200 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.923 32.108 20.743 1.00 0.00 H new ATOM 0 HD12 ILE A 22 16.031 30.844 21.622 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.421 32.382 22.428 1.00 0.00 H new ATOM 346 N GLY A 23 14.557 29.361 23.258 1.00 0.00 N ATOM 347 CA GLY A 23 13.156 29.747 23.422 1.00 0.00 C ATOM 348 C GLY A 23 12.398 29.465 22.137 1.00 0.00 C ATOM 349 O GLY A 23 11.583 28.549 22.072 1.00 0.00 O ATOM 0 H GLY A 23 14.706 28.759 22.448 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.710 29.194 24.248 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.087 30.806 23.673 1.00 0.00 H new ATOM 353 N GLU A 24 12.757 30.204 21.090 1.00 0.00 N ATOM 354 CA GLU A 24 12.129 30.144 19.762 1.00 0.00 C ATOM 355 C GLU A 24 13.133 30.067 18.589 1.00 0.00 C ATOM 356 O GLU A 24 12.725 29.874 17.441 1.00 0.00 O ATOM 357 CB GLU A 24 11.122 31.307 19.617 1.00 0.00 C ATOM 358 CG GLU A 24 11.706 32.730 19.634 1.00 0.00 C ATOM 359 CD GLU A 24 12.268 33.159 20.998 1.00 0.00 C ATOM 360 OE1 GLU A 24 11.506 33.717 21.823 1.00 0.00 O ATOM 361 OE2 GLU A 24 13.479 32.950 21.256 1.00 0.00 O ATOM 0 H GLU A 24 13.516 30.884 21.138 1.00 0.00 H new ATOM 0 HA GLU A 24 11.589 29.199 19.698 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.579 31.173 18.681 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.393 31.228 20.423 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.499 32.795 18.889 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.929 33.434 19.335 1.00 0.00 H new ATOM 368 N GLU A 25 14.442 30.152 18.859 1.00 0.00 N ATOM 369 CA GLU A 25 15.518 30.071 17.858 1.00 0.00 C ATOM 370 C GLU A 25 16.592 29.034 18.236 1.00 0.00 C ATOM 371 O GLU A 25 17.009 28.963 19.396 1.00 0.00 O ATOM 372 CB GLU A 25 16.203 31.436 17.674 1.00 0.00 C ATOM 373 CG GLU A 25 15.272 32.624 17.407 1.00 0.00 C ATOM 374 CD GLU A 25 14.452 32.526 16.120 1.00 0.00 C ATOM 375 OE1 GLU A 25 14.931 31.949 15.105 1.00 0.00 O ATOM 376 OE2 GLU A 25 13.315 33.056 16.098 1.00 0.00 O ATOM 0 H GLU A 25 14.794 30.283 19.807 1.00 0.00 H new ATOM 0 HA GLU A 25 15.043 29.760 16.928 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.786 31.651 18.569 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.907 31.358 16.846 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.588 32.726 18.249 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.871 33.534 17.370 1.00 0.00 H new ATOM 383 N CYS A 26 17.082 28.275 17.248 1.00 0.00 N ATOM 384 CA CYS A 26 18.174 27.310 17.400 1.00 0.00 C ATOM 385 C CYS A 26 19.550 27.959 17.173 1.00 0.00 C ATOM 386 O CYS A 26 19.691 28.797 16.278 1.00 0.00 O ATOM 387 CB CYS A 26 17.971 26.142 16.429 1.00 0.00 C ATOM 388 SG CYS A 26 16.747 24.901 16.930 1.00 0.00 S ATOM 0 H CYS A 26 16.719 28.318 16.296 1.00 0.00 H new ATOM 0 HA CYS A 26 18.155 26.941 18.425 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.675 26.546 15.461 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.929 25.642 16.286 1.00 0.00 H new ATOM 393 N LYS A 27 20.554 27.570 17.973 1.00 0.00 N ATOM 394 CA LYS A 27 21.990 27.917 17.845 1.00 0.00 C ATOM 395 C LYS A 27 22.868 26.730 18.289 1.00 0.00 C ATOM 396 O LYS A 27 22.348 25.756 18.837 1.00 0.00 O ATOM 397 CB LYS A 27 22.330 29.199 18.646 1.00 0.00 C ATOM 398 CG LYS A 27 21.866 30.501 17.965 1.00 0.00 C ATOM 399 CD LYS A 27 20.482 30.995 18.425 1.00 0.00 C ATOM 400 CE LYS A 27 19.878 32.065 17.503 1.00 0.00 C ATOM 401 NZ LYS A 27 19.754 31.615 16.094 1.00 0.00 N ATOM 0 H LYS A 27 20.382 26.968 18.778 1.00 0.00 H new ATOM 0 HA LYS A 27 22.201 28.125 16.796 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.870 29.132 19.632 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.408 29.245 18.799 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.601 31.282 18.160 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.844 30.346 16.886 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.801 30.146 18.479 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.566 31.400 19.433 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.893 32.345 17.877 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.499 32.960 17.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.878 31.996 15.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.570 31.957 15.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.727 30.576 16.063 1.00 0.00 H new ATOM 415 N CYS A 28 24.189 26.800 18.082 1.00 0.00 N ATOM 416 CA CYS A 28 25.116 25.743 18.484 1.00 0.00 C ATOM 417 C CYS A 28 26.414 26.286 19.082 1.00 0.00 C ATOM 418 O CYS A 28 26.874 27.382 18.746 1.00 0.00 O ATOM 419 CB CYS A 28 25.472 24.802 17.331 1.00 0.00 C ATOM 420 SG CYS A 28 24.107 24.005 16.452 1.00 0.00 S ATOM 0 H CYS A 28 24.643 27.594 17.630 1.00 0.00 H new ATOM 0 HA CYS A 28 24.577 25.186 19.251 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.056 25.367 16.604 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.122 24.020 17.724 1.00 0.00 H new ATOM 425 N VAL A 29 27.004 25.482 19.961 1.00 0.00 N ATOM 426 CA VAL A 29 28.086 25.855 20.876 1.00 0.00 C ATOM 427 C VAL A 29 28.980 24.643 21.204 1.00 0.00 C ATOM 428 O VAL A 29 28.548 23.509 21.001 1.00 0.00 O ATOM 429 CB VAL A 29 27.470 26.423 22.171 1.00 0.00 C ATOM 430 CG1 VAL A 29 26.896 27.828 21.977 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.392 25.529 22.803 1.00 0.00 C ATOM 0 H VAL A 29 26.730 24.505 20.062 1.00 0.00 H new ATOM 0 HA VAL A 29 28.711 26.609 20.397 1.00 0.00 H new ATOM 0 HB VAL A 29 28.313 26.463 22.861 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.475 28.182 22.918 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.689 28.504 21.657 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.115 27.800 21.217 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.012 26.002 23.708 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.574 25.390 22.096 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.824 24.560 23.054 1.00 0.00 H new ATOM 441 N PRO A 30 30.216 24.824 21.707 1.00 0.00 N ATOM 442 CA PRO A 30 31.052 23.711 22.172 1.00 0.00 C ATOM 443 C PRO A 30 30.496 23.023 23.441 1.00 0.00 C ATOM 444 O PRO A 30 29.499 23.454 24.027 1.00 0.00 O ATOM 445 CB PRO A 30 32.439 24.326 22.382 1.00 0.00 C ATOM 446 CG PRO A 30 32.134 25.780 22.736 1.00 0.00 C ATOM 447 CD PRO A 30 30.931 26.088 21.850 1.00 0.00 C ATOM 0 HA PRO A 30 31.079 22.899 21.445 1.00 0.00 H new ATOM 0 HB2 PRO A 30 32.984 23.824 23.182 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.051 24.252 21.483 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.901 25.900 23.794 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.977 26.436 22.519 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.295 26.849 22.303 1.00 0.00 H new ATOM 0 HD3 PRO A 30 31.247 26.472 20.880 1.00 0.00 H new ATOM 455 N TYR A 31 31.164 21.934 23.851 1.00 0.00 N ATOM 456 CA TYR A 31 30.794 21.032 24.957 1.00 0.00 C ATOM 457 C TYR A 31 30.665 21.721 26.321 1.00 0.00 C ATOM 458 O TYR A 31 31.709 22.115 26.884 1.00 0.00 O ATOM 459 CB TYR A 31 31.819 19.881 25.018 1.00 0.00 C ATOM 460 CG TYR A 31 31.893 19.019 23.772 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.786 18.232 23.423 1.00 0.00 C ATOM 462 CD2 TYR A 31 33.053 18.979 22.973 1.00 0.00 C ATOM 463 CE1 TYR A 31 30.816 17.429 22.271 1.00 0.00 C ATOM 464 CE2 TYR A 31 33.100 18.146 21.833 1.00 0.00 C ATOM 465 CZ TYR A 31 31.979 17.363 21.480 1.00 0.00 C ATOM 466 OH TYR A 31 32.004 16.532 20.404 1.00 0.00 O ATOM 467 OXT TYR A 31 29.535 21.785 26.863 1.00 0.00 O ATOM 0 H TYR A 31 32.027 21.641 23.394 1.00 0.00 H new ATOM 0 HA TYR A 31 29.795 20.654 24.742 1.00 0.00 H new ATOM 0 HB2 TYR A 31 32.806 20.303 25.208 1.00 0.00 H new ATOM 0 HB3 TYR A 31 31.576 19.244 25.868 1.00 0.00 H new ATOM 0 HD1 TYR A 31 29.903 18.243 24.045 1.00 0.00 H new ATOM 0 HD2 TYR A 31 33.908 19.586 23.233 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.942 16.859 21.990 1.00 0.00 H new ATOM 0 HE2 TYR A 31 33.995 18.108 21.230 1.00 0.00 H new ATOM 0 HH TYR A 31 32.875 16.599 19.959 1.00 0.00 H new